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{
"id": "mp-4758",
"created_at": "2022-09-04T14:44:17.274670Z",
"structure_string": "K8 Nb4 F28\n1.0\n12.917539 0.000000 0.000000\n0.000000 5.955726 0.000000\n0.000000 0.043918 8.723645\nK Nb F\n8 4 28\ndirect\n0.784578 0.762280 0.053520 K\n0.284578 0.237720 0.446480 K\n0.215422 0.237720 0.946480 K\n0.715422 0.762280 0.553520 K\n0.941398 0.238163 0.319093 K\n0.441398 0.761837 0.180907 K\n0.058602 0.761837 0.680907 K\n0.558602 0.238163 0.819093 K\n0.629187 0.270001 0.275685 Nb\n0.129187 0.729999 0.224315 Nb\n0.370813 0.729999 0.724315 Nb\n0.870813 0.270001 0.775685 Nb\n0.578843 0.557399 0.367132 F\n0.078843 0.442601 0.132868 F\n0.421157 0.442601 0.632868 F\n0.921157 0.557399 0.867132 F\n0.621388 0.182025 0.493451 F\n0.121388 0.817975 0.006549 F\n0.378612 0.817975 0.506549 F\n0.878612 0.182025 0.993451 F\n0.478070 0.210364 0.283328 F\n0.978070 0.789636 0.216672 F\n0.521930 0.789636 0.716672 F\n0.021930 0.210364 0.783328 F\n0.755853 0.043303 0.798746 F\n0.255853 0.956697 0.701254 F\n0.244147 0.956697 0.201254 F\n0.744147 0.043303 0.298746 F\n0.741881 0.456797 0.786772 F\n0.241881 0.543203 0.713228 F\n0.258119 0.543203 0.213228 F\n0.758119 0.456797 0.286772 F\n0.892022 0.042935 0.609192 F\n0.392022 0.957065 0.890808 F\n0.107978 0.957065 0.390808 F\n0.607978 0.042935 0.109192 F\n0.890052 0.462220 0.588795 F\n0.390052 0.537780 0.911205 F\n0.109948 0.537780 0.411205 F\n0.609948 0.462220 0.088795 F\n",
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{
"id": "mp-1304002",
"created_at": "2022-09-04T14:44:17.255401Z",
"structure_string": "Li8 Ni6 Bi2 O16\n1.0\n-5.222784 -1.578044 2.601105\n-1.776166 -10.058341 -2.586925\n5.225107 -1.594177 2.584873\nLi Ni Bi O\n8 6 2 16\ndirect\n0.500053 0.750371 0.749413 Li\n0.500116 0.250503 0.249257 Li\n0.998503 0.251009 0.750570 Li\n0.999821 0.750354 0.250015 Li\n0.500635 0.499730 0.500554 Li\n0.501229 0.999238 0.001529 Li\n0.999736 0.499671 0.999613 Li\n0.999304 0.999208 0.499532 Li\n0.500529 0.749737 0.249961 Ni\n0.000144 0.749786 0.749648 Ni\n0.499809 0.000605 0.500023 Ni\n0.500374 0.249656 0.750014 Ni\n0.000162 0.249679 0.249812 Ni\n0.499661 0.500447 0.000128 Ni\n0.000456 0.999700 0.000090 Bi\n0.000421 0.499674 0.500038 Bi\n0.269494 0.123448 0.607100 O\n0.269620 0.623140 0.107312 O\n0.729163 0.377246 0.893300 O\n0.729404 0.877407 0.392976 O\n0.752488 0.628670 0.618930 O\n0.752373 0.128737 0.118926 O\n0.253629 0.877506 0.373934 O\n0.253527 0.377536 0.874011 O\n0.748609 0.877558 0.868846 O\n0.748488 0.377570 0.368873 O\n0.251431 0.622435 0.631061 O\n0.251141 0.122620 0.130826 O\n0.746601 0.622404 0.126099 O\n0.746644 0.122592 0.626232 O\n0.248217 0.870900 0.880678 O\n0.248215 0.370861 0.380699 O\n",
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"formula_full": "Li8 Ni6 Bi2 O16",
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"energy": -188.48056046,
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"updated_at": "2021-11-28T01:36:30.245000Z",
"spacegroup": 12
},
{
"id": "mp-1202214",
"created_at": "2022-09-04T14:44:17.260152Z",
"structure_string": "Nb6 Br14 N4 O10\n1.0\n4.472142 9.099833 0.000000\n-4.472142 9.099833 0.000000\n0.000000 3.941644 10.805656\nNb Br N O\n6 14 4 10\ndirect\n0.217890 0.788389 0.520653 Nb\n0.211611 0.782110 0.979347 Nb\n0.782110 0.211611 0.479347 Nb\n0.788389 0.217890 0.020653 Nb\n0.468222 0.531778 0.250000 Nb\n0.531778 0.468222 0.750000 Nb\n0.064204 0.638530 0.626150 Br\n0.361470 0.935796 0.873850 Br\n0.935796 0.361470 0.373850 Br\n0.638530 0.064204 0.126150 Br\n0.364827 0.939154 0.456893 Br\n0.060846 0.635173 0.043107 Br\n0.635173 0.060846 0.543107 Br\n0.939154 0.364827 0.956893 Br\n0.287250 0.414653 0.331502 Br\n0.585347 0.712750 0.168498 Br\n0.712750 0.585347 0.668498 Br\n0.414653 0.287250 0.831502 Br\n0.077161 0.922839 0.750000 Br\n0.922839 0.077161 0.250000 Br\n0.753825 0.849443 0.856382 N\n0.150557 0.246175 0.643618 N\n0.246175 0.150557 0.143618 N\n0.849443 0.753825 0.356382 N\n0.293047 0.708208 0.377188 O\n0.291792 0.706953 0.122812 O\n0.706953 0.291792 0.622812 O\n0.708208 0.293047 0.877188 O\n0.394319 0.607869 0.626898 O\n0.392131 0.605681 0.873102 O\n0.605681 0.392131 0.373102 O\n0.607869 0.394319 0.126898 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n",
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"density_atomic": 0.03865883628671648,
"volume": 879.4884498808027,
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"formula_full": "Nb6 Br14 N4 O10",
"formula_reduced": "Nb3Br7N2O5",
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"spacegroup": 15
},
{
"id": "mp-760185",
"created_at": "2022-09-04T14:44:17.267270Z",
"structure_string": "W8 O8 F32\n1.0\n5.120765 0.000000 0.000000\n0.000000 11.078908 0.000000\n0.000000 7.219535 14.555495\nW O F\n8 8 32\ndirect\n0.575007 0.418899 0.920951 W\n0.075007 0.581101 0.579049 W\n0.516034 0.082567 0.329147 W\n0.016034 0.917433 0.170853 W\n0.983966 0.082567 0.829147 W\n0.483966 0.917433 0.670853 W\n0.924993 0.418899 0.420951 W\n0.424993 0.581101 0.079049 W\n0.698823 0.820424 0.645215 O\n0.288051 0.686259 0.597240 O\n0.788051 0.313741 0.902760 O\n0.198823 0.179576 0.854785 O\n0.801177 0.820424 0.145215 O\n0.211949 0.686259 0.097240 O\n0.711949 0.313741 0.402760 O\n0.301177 0.179576 0.354785 O\n0.743824 0.586583 0.856992 F\n0.707929 0.424726 0.031444 F\n0.825788 0.703811 0.501147 F\n0.763872 0.206657 0.251017 F\n0.337588 0.470851 0.823102 F\n0.837588 0.529149 0.676898 F\n0.765717 0.028126 0.424072 F\n0.325788 0.296189 0.998853 F\n0.363338 0.083446 0.220667 F\n0.243824 0.413417 0.643008 F\n0.370595 0.908686 0.391073 F\n0.870595 0.091314 0.108927 F\n0.792071 0.424726 0.531444 F\n0.863338 0.916554 0.279333 F\n0.736128 0.206657 0.751017 F\n0.265717 0.971874 0.075928 F\n0.734283 0.028126 0.924072 F\n0.263872 0.793343 0.248983 F\n0.136662 0.083446 0.720667 F\n0.207929 0.575274 0.468556 F\n0.129405 0.908686 0.891073 F\n0.629405 0.091314 0.608927 F\n0.756176 0.586583 0.356992 F\n0.636662 0.916554 0.779333 F\n0.674212 0.703811 0.001147 F\n0.234283 0.971874 0.575928 F\n0.162412 0.470851 0.323102 F\n0.662412 0.529149 0.176898 F\n0.236128 0.793343 0.748983 F\n0.174212 0.296189 0.498853 F\n0.292071 0.575274 0.968556 F\n0.256176 0.413417 0.143008 F\n",
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"formula_full": "W8 O8 F32",
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{
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"structure_string": "Tm1 Ga5 Co1\n1.0\n4.214902 0.000000 0.000000\n0.000000 4.214902 0.000000\n0.000000 0.000000 6.787781\nTm Ga Co\n1 5 1\ndirect\n0.000000 0.000000 0.000000 Tm\n0.000000 0.500000 0.309320 Ga\n0.000000 0.500000 0.690680 Ga\n0.500000 0.000000 0.309320 Ga\n0.500000 0.000000 0.690680 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Co\n",
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{
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"structure_string": "Gd4 Si4\n1.0\n3.896510 0.000000 0.000000\n0.000000 5.730666 0.000000\n0.000000 0.000000 7.990824\nGd Si\n4 4\ndirect\n0.250000 0.114392 0.680554 Gd\n0.750000 0.614392 0.819446 Gd\n0.750000 0.885608 0.319446 Gd\n0.250000 0.385608 0.180554 Gd\n0.250000 0.623319 0.535551 Si\n0.250000 0.876681 0.035551 Si\n0.750000 0.376681 0.464449 Si\n0.750000 0.123319 0.964449 Si\n",
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"formula_full": "Gd4 Si4",
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{
"id": "mp-733521",
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"structure_string": "Fe4 H32 Cl8 O16\n1.0\n-0.000971 7.481733 0.000566\n-0.008739 0.000583 8.513755\n10.978545 -0.001708 -4.247266\nFe H Cl O\n4 32 8 16\ndirect\n0.499751 0.500233 0.500017 Fe\n0.000519 0.999711 0.999675 Fe\n0.499966 0.499971 0.000013 Fe\n0.999672 0.999951 0.500180 Fe\n0.425484 0.847443 0.053365 H\n0.425574 0.847615 0.553502 H\n0.925356 0.652583 0.446662 H\n0.925595 0.652448 0.946545 H\n0.574392 0.152623 0.446589 H\n0.574519 0.152440 0.946838 H\n0.074432 0.347395 0.053437 H\n0.074478 0.347535 0.553425 H\n0.574218 0.796955 0.451428 H\n0.574404 0.796840 0.951507 H\n0.074261 0.703120 0.048632 H\n0.074294 0.703130 0.548580 H\n0.425579 0.202890 0.048645 H\n0.425797 0.203256 0.548632 H\n0.925570 0.296939 0.451546 H\n0.925790 0.296810 0.951382 H\n0.702945 0.688695 0.195674 H\n0.702983 0.688996 0.695878 H\n0.202839 0.811126 0.304247 H\n0.203126 0.810394 0.803823 H\n0.297008 0.311069 0.304232 H\n0.296958 0.311232 0.804350 H\n0.797556 0.189478 0.195670 H\n0.796973 0.188982 0.695840 H\n0.708997 0.504736 0.194937 H\n0.708857 0.504808 0.694690 H\n0.208779 0.995249 0.305357 H\n0.209260 0.994807 0.805269 H\n0.290971 0.495260 0.305307 H\n0.291033 0.495301 0.805231 H\n0.791229 0.005244 0.194223 H\n0.791032 0.004828 0.694773 H\n0.235878 0.574520 0.152279 Cl\n0.235841 0.574413 0.652113 Cl\n0.735832 0.925585 0.347768 Cl\n0.736083 0.925477 0.847812 Cl\n0.764059 0.425648 0.347994 Cl\n0.764090 0.425508 0.847871 Cl\n0.264215 0.074417 0.152138 Cl\n0.264115 0.074557 0.652326 Cl\n0.500194 0.752711 0.002291 O\n0.500138 0.752857 0.502346 O\n0.000158 0.747243 0.497691 O\n0.000179 0.747204 0.997694 O\n0.499819 0.247371 0.497722 O\n0.499395 0.246985 0.997601 O\n0.999894 0.252656 0.002282 O\n0.999841 0.252768 0.502344 O\n0.691922 0.569580 0.141067 O\n0.691649 0.570008 0.641078 O\n0.191668 0.930153 0.359041 O\n0.191955 0.929329 0.858676 O\n0.308104 0.430097 0.358955 O\n0.308012 0.430295 0.859016 O\n0.808635 0.070587 0.140722 O\n0.808127 0.069939 0.641074 O\n",
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{
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"structure_string": "Ac6 Zn2\n1.0\n3.833477 -6.639776 0.000000\n3.833477 6.639776 0.000000\n0.000000 0.000000 5.797853\nAc Zn\n6 2\ndirect\n0.176046 0.352091 0.250000 Ac\n0.647909 0.823954 0.250000 Ac\n0.176046 0.823954 0.250000 Ac\n0.823954 0.647909 0.750000 Ac\n0.352091 0.176046 0.750000 Ac\n0.823954 0.176046 0.750000 Ac\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n",
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{
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{
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{
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"structure_string": "Rb4 Nd8 I20\n1.0\n8.788445 0.000000 0.000000\n0.000000 9.883914 0.000000\n0.000000 0.125613 14.354524\nRb Nd I\n4 8 20\ndirect\n0.061048 0.496087 0.831391 Rb\n0.561048 0.503913 0.668609 Rb\n0.938952 0.503913 0.168609 Rb\n0.438952 0.496087 0.331391 Rb\n0.062558 0.994287 0.825508 Nd\n0.937442 0.005713 0.174492 Nd\n0.414035 0.769795 0.997036 Nd\n0.562558 0.005713 0.674492 Nd\n0.585965 0.230205 0.002964 Nd\n0.437442 0.994287 0.325508 Nd\n0.085965 0.769795 0.497036 Nd\n0.914035 0.230205 0.502964 Nd\n0.353282 0.211155 0.819339 I\n0.667672 0.954967 0.894854 I\n0.823722 0.227894 0.720955 I\n0.039918 0.788363 0.004078 I\n0.960082 0.211637 0.995922 I\n0.170122 0.466285 0.578589 I\n0.829878 0.533715 0.421411 I\n0.146718 0.211155 0.319339 I\n0.176278 0.772106 0.279045 I\n0.670122 0.533715 0.921411 I\n0.646718 0.788845 0.180661 I\n0.329878 0.466285 0.078589 I\n0.332328 0.045033 0.105146 I\n0.323722 0.772106 0.779045 I\n0.853282 0.788845 0.680661 I\n0.676278 0.227894 0.220955 I\n0.460082 0.788363 0.504078 I\n0.539918 0.211637 0.495922 I\n0.167672 0.045033 0.605146 I\n0.832328 0.954967 0.394854 I\n",
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}